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MMsINC code: MMs00920673

Type: Tautomer
Formula: C₂₁H₂₅N₃S

SMILES:

S(C)c1ccc(cc1)-c1nc2n(C=CC=C2C)c1NC1CCCCC1

InChI:

InChI=1/C21H25N3S/c1-15-7-6-14-24-20(15)23-19(16-10-12-18(25-2)13-11-16)21(24)22-17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.106 kcal/mol

Physical Properties
Molecular Weight: 351.518 g/mol	logS: -5.62811	SlogP: 5.9042	Reactive groups: 0

Topological Properties
Globularity: 0.0602037	Sterimol/B1: 2.1261	Sterimol/B2: 2.73015	Sterimol/B3: 3.78723
Sterimol/B4: 11.0831	Sterimol/L: 15.3243

Surface and Volume Properties
Accessible surface: 619.001	Positive charged surface: 384.346	Negative charged surface: 234.656	Volume: 353.875
Hydrophobic surface: 559.401	Hydrophilic surface: 59.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00920672
CHEMDIV-ZINC03909907