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OTAVA-ZINC05552003

MMsINC code: MMs02600778

Type: Ionized
Formula: C₂₀H₁₈NO₃S₂-

SMILES:

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

InChI:

InChI=1/C20H19NO3S2/c1-12(2)10-16(19(23)24)21-18(22)17(26-20(21)25)11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12,16H,10H2,1-2H3,(H,23,24)/p-1/b17-11-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7743 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -7.93154	SlogP: 3.2056	Reactive groups: 0

Topological Properties
Globularity: 0.0767677	Sterimol/B1: 3.24557	Sterimol/B2: 3.90739	Sterimol/B3: 5.7719
Sterimol/B4: 7.33315	Sterimol/L: 16.4848

Surface and Volume Properties
Accessible surface: 622.603	Positive charged surface: 287.813	Negative charged surface: 323.177	Volume: 354.875
Hydrophobic surface: 400.613	Hydrophilic surface: 221.99

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:

MMs02600777
OTAVA-ZINC05552003