MMsINC Database Search


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MMsINC code: MMs00205731

Type: Neutral
Formula: C₁₉H₂₃N₅O₃S

SMILES:

S(CC(=O)NCc1ccccc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCC

InChI:

InChI=1/C19H23N5O3S/c1-4-10-24-15-16(22(2)19(27)23(3)17(15)26)21-18(24)28-12-14(25)20-11-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.2824 kcal/mol

Physical Properties
Molecular Weight: 401.491 g/mol	logS: -4.78092	SlogP: 2.8762	Reactive groups: 0

Topological Properties
Globularity: 0.0331535	Sterimol/B1: 2.07123	Sterimol/B2: 3.39604	Sterimol/B3: 4.09012
Sterimol/B4: 10.4131	Sterimol/L: 19.2476

Surface and Volume Properties
Accessible surface: 692.342	Positive charged surface: 484.908	Negative charged surface: 207.433	Volume: 372.875
Hydrophobic surface: 509.89	Hydrophilic surface: 182.452

Pharmacophoric Properties
Hydrogen bond donors: 1	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.