MMsINC Database Search


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MMsINC code: MMs00441693

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₃S₂

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)NCCSc2ncccc2)c(cc1)C

InChI:

InChI=1/C17H20ClN3O3S2/c1-13-6-7-14(18)11-15(13)21(26(2,23)24)12-16(22)19-9-10-25-17-5-3-4-8-20-17/h3-8,11H,9-10,12H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6241 kcal/mol

Physical Properties
Molecular Weight: 413.95 g/mol	logS: -4.23463	SlogP: 2.71792	Reactive groups: 0

Topological Properties
Globularity: 0.068946	Sterimol/B1: 2.39315	Sterimol/B2: 4.4078	Sterimol/B3: 5.81087
Sterimol/B4: 7.19992	Sterimol/L: 18.1063

Surface and Volume Properties
Accessible surface: 663.982	Positive charged surface: 360.008	Negative charged surface: 303.974	Volume: 362.5
Hydrophobic surface: 525.965	Hydrophilic surface: 138.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.