MMsINC Database Search


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MMsINC code: MMs01711489

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₂S

SMILES:

Clc1cc(ccc1NC(=O)CN1CCSC1=O)C

InChI:

InChI=1/C12H13ClN2O2S/c1-8-2-3-10(9(13)6-8)14-11(16)7-15-4-5-18-12(15)17/h2-3,6H,4-5,7H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4784 kcal/mol

Physical Properties
Molecular Weight: 284.767 g/mol	logS: -4.05844	SlogP: 2.75572	Reactive groups: 0

Topological Properties
Globularity: 0.0624453	Sterimol/B1: 2.78503	Sterimol/B2: 2.88429	Sterimol/B3: 4.52221
Sterimol/B4: 6.30704	Sterimol/L: 14.8115

Surface and Volume Properties
Accessible surface: 496.482	Positive charged surface: 267.742	Negative charged surface: 228.74	Volume: 248.375
Hydrophobic surface: 368.145	Hydrophilic surface: 128.337

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.