MMsINC Database Search


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MMsINC code: MMs01054348

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃S₂

SMILES:

Clc1ccc(cc1)CCNS(=O)(=O)c1cc2NC(=O)C(Sc2cc1)C

InChI:

InChI=1/C17H17ClN2O3S2/c1-11-17(21)20-15-10-14(6-7-16(15)24-11)25(22,23)19-9-8-12-2-4-13(18)5-3-12/h2-7,10-11,19H,8-9H2,1H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1723 kcal/mol

Physical Properties
Molecular Weight: 396.919 g/mol	logS: -5.48606	SlogP: 3.29367	Reactive groups: 0

Topological Properties
Globularity: 0.0813462	Sterimol/B1: 3.53008	Sterimol/B2: 3.62253	Sterimol/B3: 4.42985
Sterimol/B4: 8.1179	Sterimol/L: 16.9636

Surface and Volume Properties
Accessible surface: 625.029	Positive charged surface: 302.107	Negative charged surface: 322.922	Volume: 336.125
Hydrophobic surface: 427.6	Hydrophilic surface: 197.429

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.