MMsINC Database Search


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MMsINC code: MMs01344964

Type: Neutral
Formula: C₁₆H₁₄ClNO₂S

SMILES:

Clc1cc(NC(=O)CSC(=O)c2ccccc2)c(cc1)C

InChI:

InChI=1/C16H14ClNO2S/c1-11-7-8-13(17)9-14(11)18-15(19)10-21-16(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.689 kcal/mol

Physical Properties
Molecular Weight: 319.812 g/mol	logS: -5.62882	SlogP: 4.16052	Reactive groups: 0

Topological Properties
Globularity: 0.0106715	Sterimol/B1: 2.02458	Sterimol/B2: 2.1941	Sterimol/B3: 3.16785
Sterimol/B4: 7.95965	Sterimol/L: 17.6879

Surface and Volume Properties
Accessible surface: 560.872	Positive charged surface: 271.48	Negative charged surface: 289.393	Volume: 288.375
Hydrophobic surface: 469.465	Hydrophilic surface: 91.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.