MMsINC Database Search


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MMsINC code: MMs00232001

Type: Neutral
Formula: C₁₅H₂₁N₅O₄S

SMILES:

S(CC(=O)NCC1OCCC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C15H21N5O4S/c1-18-11-12(19(2)15(23)20(3)13(11)22)17-14(18)25-8-10(21)16-7-9-5-4-6-24-9/h9H,4-8H2,1-3H3,(H,16,21)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.1989 kcal/mol

Physical Properties
Molecular Weight: 367.43 g/mol	logS: -3.17906	SlogP: 0.8084	Reactive groups: 0

Topological Properties
Globularity: 0.0155365	Sterimol/B1: 1.9966	Sterimol/B2: 3.08351	Sterimol/B3: 3.22374
Sterimol/B4: 8.39851	Sterimol/L: 19.5788

Surface and Volume Properties
Accessible surface: 626.818	Positive charged surface: 496.708	Negative charged surface: 130.11	Volume: 327.625
Hydrophobic surface: 448.126	Hydrophilic surface: 178.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.