MMsINC Database Search


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MMsINC code: MMs01217491

Type: Neutral
Formula: C₁₆H₂₀N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NC1CC1)c1nc(cc(n1)N(C)C)C

InChI:

InChI=1/C16H20N4O2S/c1-10-8-14(20(2)3)19-16(17-10)23-9-12-6-7-13(22-12)15(21)18-11-4-5-11/h6-8,11H,4-5,9H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8067 kcal/mol

Physical Properties
Molecular Weight: 332.428 g/mol	logS: -4.83384	SlogP: 2.89492	Reactive groups: 0

Topological Properties
Globularity: 0.0837455	Sterimol/B1: 2.3072	Sterimol/B2: 2.48787	Sterimol/B3: 6.56823
Sterimol/B4: 7.41172	Sterimol/L: 18.6114

Surface and Volume Properties
Accessible surface: 637.938	Positive charged surface: 442.193	Negative charged surface: 195.745	Volume: 319.25
Hydrophobic surface: 471.472	Hydrophilic surface: 166.466

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.