MMsINC Database Search


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MMsINC code: MMs01211238

Type: Neutral
Formula: C₁₇H₂₄N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NC(C)C)c1nc(cc(n1)N(C)C)CC

InChI:

InChI=1/C17H24N4O2S/c1-6-12-9-15(21(4)5)20-17(19-12)24-10-13-7-8-14(23-13)16(22)18-11(2)3/h7-9,11H,6,10H2,1-5H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9932 kcal/mol

Physical Properties
Molecular Weight: 348.471 g/mol	logS: -5.13765	SlogP: 3.39487	Reactive groups: 0

Topological Properties
Globularity: 0.0878154	Sterimol/B1: 2.26949	Sterimol/B2: 4.4591	Sterimol/B3: 5.0186
Sterimol/B4: 9.16088	Sterimol/L: 17.3875

Surface and Volume Properties
Accessible surface: 663.37	Positive charged surface: 467.717	Negative charged surface: 195.653	Volume: 344.875
Hydrophobic surface: 481.253	Hydrophilic surface: 182.117

Pharmacophoric Properties
Hydrogen bond donors: 1	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.