MMsINC Database Search


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MMsINC code: MMs00763498

Type: Neutral
Formula: C₂₀H₁₇ClN₄OS

SMILES:

Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C20H17ClN4OS/c21-19-7-6-18(27-19)17-12-15(14-4-1-2-5-16(14)24-17)20(26)23-8-3-10-25-11-9-22-13-25/h1-2,4-7,9,11-13H,3,8,10H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9308 kcal/mol

Physical Properties
Molecular Weight: 396.902 g/mol	logS: -5.67717	SlogP: 4.8997	Reactive groups: 0

Topological Properties
Globularity: 0.0226017	Sterimol/B1: 2.56503	Sterimol/B2: 3.43825	Sterimol/B3: 3.75832
Sterimol/B4: 12.5046	Sterimol/L: 17.0416

Surface and Volume Properties
Accessible surface: 670.25	Positive charged surface: 365.551	Negative charged surface: 299.164	Volume: 360
Hydrophobic surface: 578.139	Hydrophilic surface: 92.111

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.