MMsINC Database Search


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MMsINC code: MMs00296608

Type: Neutral
Formula: C₁₅H₁₈N₄O₃S

SMILES:

S=C(NNC(=O)CCCCCN1C(=O)c2c(cccc2)C1=O)N

InChI:

InChI=1/C15H18N4O3S/c16-15(23)18-17-12(20)8-2-1-5-9-19-13(21)10-6-3-4-7-11(10)14(19)22/h3-4,6-7H,1-2,5,8-9H2,(H,17,20)(H3,16,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0043 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -3.67973	SlogP: 0.7074	Reactive groups: 0

Topological Properties
Globularity: 0.0386095	Sterimol/B1: 3.30828	Sterimol/B2: 3.50099	Sterimol/B3: 4.58848
Sterimol/B4: 4.6872	Sterimol/L: 20.9028

Surface and Volume Properties
Accessible surface: 609.656	Positive charged surface: 343.526	Negative charged surface: 266.13	Volume: 303.625
Hydrophobic surface: 321.941	Hydrophilic surface: 287.715

Pharmacophoric Properties
Hydrogen bond donors: 3	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.