MMsINC Database Search


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MMsINC code: MMs01567396

Type: Neutral
Formula: C₁₅H₁₈N₄O₃S

SMILES:

S(CC(=O)NC(=O)NC(C)C)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C15H18N4O3S/c1-9(2)16-14(22)18-12(20)8-23-15-17-11-7-5-4-6-10(11)13(21)19(15)3/h4-7,9H,8H2,1-3H3,(H2,16,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5887 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -4.18882	SlogP: 1.7271	Reactive groups: 0

Topological Properties
Globularity: 0.017949	Sterimol/B1: 2.49408	Sterimol/B2: 4.1142	Sterimol/B3: 4.42933
Sterimol/B4: 6.37751	Sterimol/L: 18.2063

Surface and Volume Properties
Accessible surface: 597.494	Positive charged surface: 393.462	Negative charged surface: 204.032	Volume: 302.25
Hydrophobic surface: 384.862	Hydrophilic surface: 212.632

Pharmacophoric Properties
Hydrogen bond donors: 2	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.