MMsINC Database Search


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MMsINC code: MMs00443585

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₃S

SMILES:

Clc1cc(NC(=O)CN2c3c(scc3)C(=O)N(C)C2=O)ccc1

InChI:

InChI=1/C15H12ClN3O3S/c1-18-14(21)13-11(5-6-23-13)19(15(18)22)8-12(20)17-10-4-2-3-9(16)7-10/h2-7H,8H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2502 kcal/mol

Physical Properties
Molecular Weight: 349.798 g/mol	logS: -4.26331	SlogP: 3.0522	Reactive groups: 0

Topological Properties
Globularity: 0.107058	Sterimol/B1: 2.26067	Sterimol/B2: 3.86482	Sterimol/B3: 3.86912
Sterimol/B4: 8.32454	Sterimol/L: 15.615

Surface and Volume Properties
Accessible surface: 546.09	Positive charged surface: 264.578	Negative charged surface: 281.512	Volume: 288.375
Hydrophobic surface: 440.995	Hydrophilic surface: 105.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.