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MMsINC code: MMs00247120

Type: Neutral
Formula: C₁₈H₁₈ClN₅OS

SMILES:

Clc1ccc(NC(=O)CSc2nnc(n2CCC)-c2ncccc2)cc1

InChI:

InChI=1/C18H18ClN5OS/c1-2-11-24-17(15-5-3-4-10-20-15)22-23-18(24)26-12-16(25)21-14-8-6-13(19)7-9-14/h3-10H,2,11-12H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6536 kcal/mol

Physical Properties
Molecular Weight: 387.895 g/mol	logS: -6.15655	SlogP: 4.4007	Reactive groups: 0

Topological Properties
Globularity: 0.0129751	Sterimol/B1: 2.10413	Sterimol/B2: 2.53348	Sterimol/B3: 2.91894
Sterimol/B4: 8.24988	Sterimol/L: 21.5118

Surface and Volume Properties
Accessible surface: 646.342	Positive charged surface: 360.869	Negative charged surface: 285.473	Volume: 351.5
Hydrophobic surface: 509.046	Hydrophilic surface: 137.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.