MMsINC Database Search


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MMsINC code: MMs00742659

Type: Neutral
Formula: C₂₅H₂₃N₃S

SMILES:

S=C(Nc1ccc(cc1)C)NN=C(\C=C\c1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C25H23N3S/c1-20-12-16-23(17-13-20)26-25(29)28-27-24(18-14-21-8-4-2-5-9-21)19-15-22-10-6-3-7-11-22/h2-19H,1H3,(H2,26,28,29)/b18-14+,19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.856 kcal/mol

Physical Properties
Molecular Weight: 397.546 g/mol	logS: -8.02266	SlogP: 6.06422	Reactive groups: 0

Topological Properties
Globularity: 0.0118219	Sterimol/B1: 2.85307	Sterimol/B2: 2.98541	Sterimol/B3: 6.42851
Sterimol/B4: 9.43035	Sterimol/L: 19.3697

Surface and Volume Properties
Accessible surface: 737.134	Positive charged surface: 362.22	Negative charged surface: 374.914	Volume: 405.5
Hydrophobic surface: 640.383	Hydrophilic surface: 96.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.