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OTAVA-ZINC05552009

MMsINC code: MMs02600784

Type: Ionized
Formula: C₂₀H₁₈NO₃S₂-

SMILES:

S1\C(=C\c2c3c(ccc2)cccc3)\C(=O)N(C(CCCC)C(=O)[O-])C1=S

InChI:

InChI=1/C20H19NO3S2/c1-2-3-11-16(19(23)24)21-18(22)17(26-20(21)25)12-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12,16H,2-3,11H2,1H3,(H,23,24)/p-1/b17-12-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4606 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -7.93154	SlogP: 3.3497	Reactive groups: 0

Topological Properties
Globularity: 0.0515109	Sterimol/B1: 2.26068	Sterimol/B2: 3.86106	Sterimol/B3: 5.00267
Sterimol/B4: 9.20947	Sterimol/L: 15.1018

Surface and Volume Properties
Accessible surface: 640.328	Positive charged surface: 307.819	Negative charged surface: 322.458	Volume: 356.375
Hydrophobic surface: 425.125	Hydrophilic surface: 215.203

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02600783
OTAVA-ZINC05552009