MMsINC Database Search


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MMsINC code: MMs01045867

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

s1c2N=C3N(CCCC3)C(=O)c2c(C)c1C(=O)N(C)c1ccccc1CC

InChI:

InChI=1/C21H23N3O2S/c1-4-14-9-5-6-10-15(14)23(3)21(26)18-13(2)17-19(27-18)22-16-11-7-8-12-24(16)20(17)25/h5-6,9-10H,4,7-8,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.381 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -5.33785	SlogP: 4.56519	Reactive groups: 0

Topological Properties
Globularity: 0.0964587	Sterimol/B1: 2.38247	Sterimol/B2: 5.35001	Sterimol/B3: 5.72283
Sterimol/B4: 6.22822	Sterimol/L: 15.6063

Surface and Volume Properties
Accessible surface: 607.5	Positive charged surface: 424.652	Negative charged surface: 182.849	Volume: 359.25
Hydrophobic surface: 518.4	Hydrophilic surface: 89.1

Pharmacophoric Properties
Hydrogen bond donors: 0	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.