MMsINC Database Search


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MMsINC code: MMs02135547

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)C1SCCC1

InChI:

InChI=1/C12H13ClN2O2S/c13-9-5-3-8(4-6-9)11(16)14-15-12(17)10-2-1-7-18-10/h3-6,10H,1-2,7H2,(H,14,16)(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2979 kcal/mol

Physical Properties
Molecular Weight: 284.767 g/mol	logS: -4.09405	SlogP: 1.9966	Reactive groups: 0

Topological Properties
Globularity: 0.0266658	Sterimol/B1: 2.7315	Sterimol/B2: 3.28606	Sterimol/B3: 3.61368
Sterimol/B4: 5.31527	Sterimol/L: 16.8176

Surface and Volume Properties
Accessible surface: 497.16	Positive charged surface: 251.388	Negative charged surface: 245.772	Volume: 246.5
Hydrophobic surface: 365.463	Hydrophilic surface: 131.697

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