MMsINC Database Search


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MMsINC code: MMs00653880

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

s1c2c(CCCCC2)c(C(=O)N)c1NC(=O)c1noc(c1)C

InChI:

InChI=1/C15H17N3O3S/c1-8-7-10(18-21-8)14(20)17-15-12(13(16)19)9-5-3-2-4-6-11(9)22-15/h7H,2-6H2,1H3,(H2,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.172 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -4.28869	SlogP: 2.66456	Reactive groups: 0

Topological Properties
Globularity: 0.0283025	Sterimol/B1: 2.98527	Sterimol/B2: 3.35912	Sterimol/B3: 3.87829
Sterimol/B4: 6.07049	Sterimol/L: 17.1824

Surface and Volume Properties
Accessible surface: 539.945	Positive charged surface: 325.958	Negative charged surface: 213.987	Volume: 283.25
Hydrophobic surface: 378.363	Hydrophilic surface: 161.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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.